Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1164496

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2nnn(CCCCCCCn3nnc(-c4ccc(OC)c(OC)c4)n3)n2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164496
Phase Preclinical
Structure Type MOL
InChI Key KKLBOXOFXWBVGV-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
3.68
ALogP
12
HBA
0
HBD
124.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N8O4
MW 508.58
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.86

Activity Summary

IC50 10 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.6 4.6 25000.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.55 4.4933 28000.0 3
LoVo
CHEMBL614721
 IC50 4.5 4.5 32000.0 1
OE33
CHEMBL1075556
 IC50 4.44 4.44 36000.0 1
B16-F10
CHEMBL612656
 IC50 4.42 4.42 38000.0 1
PC-3
CHEMBL390
 IC50 4.4 4.4 40000.0 1
T98G
CHEMBL614775
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 25000.0 nM 4.6 Anticancer activity against human MCF7 cells after 24 hrs by MTT assay 20466556
A549 IC50 = 26000.0 nM 4.58 Anticancer activity against human A549 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 28000.0 nM 4.55 Anticancer activity against human OE21 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 31000.0 nM 4.51 Anticancer activity against human Hs683 cells after 24 hrs by MTT assay 20466556
LoVo IC50 = 32000.0 nM 4.5 Anticancer activity against human LoVo cells after 24 hrs by MTT assay 20466556
OE33 IC50 = 36000.0 nM 4.44 Anticancer activity against human OE33 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 38000.0 nM 4.42 Anticancer activity against human U373 cells after 24 hrs by MTT assay 20466556
B16-F10 IC50 = 38000.0 nM 4.42 Anticancer activity against mouse B16F10 cells after 24 hrs by MTT assay 20466556
T98G IC50 = 40000.0 nM 4.4 Anticancer activity against human T98G cells after 24 hrs by MTT assay 20466556
PC-3 IC50 = 40000.0 nM 4.4 Anticancer activity against human PC3 cells after 24 hrs by MTT assay 20466556

Literature References

PubMed DOI Target Context # Activities
20466556 10.1016/j.bmc.2010.04.047 NON-PROTEIN TARGET 3
20466556 10.1016/j.bmc.2010.04.047 LoVo 1
20466556 10.1016/j.bmc.2010.04.047 T98G 1
20466556 10.1016/j.bmc.2010.04.047 No relevant target 1
20466556 10.1016/j.bmc.2010.04.047 B16-F10 1
20466556 10.1016/j.bmc.2010.04.047 OE33 1
20466556 10.1016/j.bmc.2010.04.047 PC-3 1
20466556 10.1016/j.bmc.2010.04.047 MCF7 1
20466556 10.1016/j.bmc.2010.04.047 A549 1

Data from ChEMBL 36 via Core Engine